2,4-difluoro-alpha-(1H-1,2,4-triazol-1-yl)acetophenone hydrochloride

HCID 13059699CAS 86386-75-6

基本情報

標準SMILES: Cl.O=C(Cn1cncn1)c1ccc(F)cc1F
InChIKey: PYSWMBQNJXRJJR-UHFFFAOYSA-N
分子式: C10H8ClF2N3O
平均分子量: 259.64 g/mol
単同位体質量: 259.032396

名称と識別子

優先名称: 2,4-difluoro-alpha-(1H-1,2,4-triazol-1-yl)acetophenone hydrochloride
IUPAC: 1-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-yl)ethanone;hydrochloride
英語名: 2,4''-Difluor-2-(1H-1,2,4-triazool-1-yl)acetofenonhydrochloride
分子式: C10H8ClF2N3O
分子量: 259.64

名称と別名

86386-75-62,4-Difluoro-alpha-(1H-1,2,4-triazol-1-yl)acetophenone hydrochlorideEC 412-390-3RefChem:443564412-390-31-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)-Ethanone monohydrochloride5E4T4ELC2XSCHEMBL9862424DTXSID2013350461-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone hydrochloride2',4'-Difluoro-2-(1H-1,2,4-triazol-1-yl)-acetophenone hydrochloride2',4'-Difluoro-2-(1H-1,2,4-triazol-1-yl)acetophenone hydrochloride

名称をさらに表示

2,4''-Difluor-2-(1H-1,2,4-triazool-1-yl)acetofenonhydrochloride2,4-difluoro-α-(1H-1,2,4-triazol-1-yl)acetophenone hydrochloride

1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)-ethanone hydrochloride (1:1)1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethan-1-one--hydrogen chloride (1/1)Ethanone, 1-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)-, hydrochloride (1:1)

データベース識別子

CAS: 86386-75-6
PubChem CID: 13059699
DTXSID: DTXSID201335046
UNII: 5E4T4ELC2X
EC Number: 412-390-3

物性

構造計算による物性

極性表面積: 47.8 Å²
水素結合供与体数: 1
水素結合受容体数: 5
回転可能結合数: 3
重原子数: 17
形式電荷: 0
複雑度: 264

安全と法規制

GHS分類

GHS Classification · 6 件

Danger

H302: Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P354+P338, P317, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P351+P338, P319, P321, P330, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)